(2S)-3-({4-[(2S)-2-Hydroxy-3-(Isopropylamino)Propoxy]Benzyl}Oxy)-1,2-Propanediyl Dinitrate

Molecule SVG Image

Properties Simple | Detailed

Formula C16H25N3O9
IUPAC Name [(1s)-1-[[4-[(2s)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]methoxymethyl]-2-nitrooxy-ethyl] nitrate
Molecular Mass 403.384 g·mol−1
Heat of Formation -715.4 ± 16.7 kJ·mol−1
Dipole Moment 2.69 ± 1.08 D
Volume 472.84 Å 3
Surface Area 414.11 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • [(1s)-1-[[4-[(2s)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]methoxymethyl]-2-nitrooxy-ethyl] nitrate
  • [(2s)-1-[[4-[(2s)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methoxy]-3-nitrooxy-propan-2-yl] nitrate
  • nitric acid [(1s)-1-[[4-[(2s)-2-hydroxy-3-(isopropylamino)propoxy]benzyl]oxymethyl]-2-nitrooxy-ethyl] ester
  • nitric acid [(1s)-1-[[4-[(2s)-2-hydroxy-3-(isopropylamino)propoxy]phenyl]methoxymethyl]-2-nitrooxyethyl] ester
InChIKey FIAGQHFOTZHMQM-HOCLYGCPSA-N
QR Code Generate QR Code
Links PubChem ChemSpider
DOI
Downloads Get JSON data Get MOL2 data Get SVG Image
Elements H C O N